CID 11532466

C21H43BrN3O2 — CID 11532466

IUPAC—
SMILESCC[N+](CC)(CC)CCCCCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1.[Br-]
InChIInChI=1S/C21H42N3O2.BrH/c1-8-24(9-2,10-3)15-13-11-12-14-19(25)22-18-16-20(4,5)23(26)21(6,7)17-18;/h18H,8-17H2,1-7H3;1H
InChIKeyNEQWUIVYFXHUMV-UHFFFAOYSA-N
MW449.50 g/mol
LogP0.91
Rot. Bonds10

About CID 11532466

CID 11532466 (PubChem CID 11532466) has the molecular formula C21H43BrN3O2 and a molecular weight of 449.50 g/mol.

Molecular Properties

Compound NameCID 11532466
PubChem CID11532466
Molecular FormulaC21H43BrN3O2
Molecular Weight449.50 g/mol
Exact Mass448.25
IUPAC Name—
SMILESCC[N+](CC)(CC)CCCCCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1.[Br-]
InChIInChI=1S/C21H42N3O2.BrH/c1-8-24(9-2,10-3)15-13-11-12-14-19(25)22-18-16-20(4,5)23(26)21(6,7)17-18;/h18H,8-17H2,1-7H3;1H
InChIKeyNEQWUIVYFXHUMV-UHFFFAOYSA-N
XLogP0.91
TPSA52.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11532466?
The IUPAC name of CID 11532466 (CID 11532466) is not available.
What is the SMILES notation for CID 11532466?
The canonical SMILES for CID 11532466 is CC[N+](CC)(CC)CCCCCC(=O)NC1CC(C)(C)N([O])C(C)(C)C1.[Br-].
What is the InChIKey of CID 11532466?
The InChIKey is NEQWUIVYFXHUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N3O2.BrH/c1-8-24(9-2,10-3)15-13-11-12-14-19(25)22-18-16-20(4,5)23(26)21(6,7)17-18;/h18H,8-17H2,1-7H3;1H.
What are the key properties of CID 11532466?
CID 11532466 has a molecular weight of 449.50 g/mol, XLogP of 0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11532466 is sourced from PubChem (CID 11532466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).